(2S,5R)-2-(4-phenylmethoxyphenyl)-5-propyloxan-2-ol

C21H26O3 — CID 124514523

IUPAC(2S,5R)-2-(4-phenylmethoxyphenyl)-5-propyloxan-2-ol
SMILESCCC[C@@H]1CC[C@@](O)(c2ccc(OCc3ccccc3)cc2)OC1
InChIInChI=1S/C21H26O3/c1-2-6-17-13-14-21(22,24-16-17)19-9-11-20(12-10-19)23-15-18-7-4-3-5-8-18/h3-5,7-12,17,22H,2,6,13-16H2,1H3/t17-,21+/m1/s1
InChIKeyXHGGGBGKGYCYJZ-UTKZUKDTSA-N
MW326.44 g/mol
LogP4.64
Rot. Bonds6

About (2S,5R)-2-(4-phenylmethoxyphenyl)-5-propyloxan-2-ol

(2S,5R)-2-(4-phenylmethoxyphenyl)-5-propyloxan-2-ol (PubChem CID 124514523) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S,5R)-2-(4-phenylmethoxyphenyl)-5-propyloxan-2-ol.

Molecular Properties

Compound Name(2S,5R)-2-(4-phenylmethoxyphenyl)-5-propyloxan-2-ol
PubChem CID124514523
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(2S,5R)-2-(4-phenylmethoxyphenyl)-5-propyloxan-2-ol
SMILESCCC[C@@H]1CC[C@@](O)(c2ccc(OCc3ccccc3)cc2)OC1
InChIInChI=1S/C21H26O3/c1-2-6-17-13-14-21(22,24-16-17)19-9-11-20(12-10-19)23-15-18-7-4-3-5-8-18/h3-5,7-12,17,22H,2,6,13-16H2,1H3/t17-,21+/m1/s1
InChIKeyXHGGGBGKGYCYJZ-UTKZUKDTSA-N
XLogP4.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-phenylmethoxyphenyl)cyclopropan-1-ol
CID 130577384
(2S,3S,5R)-3,5-dimethyl-2-(4-phenylmethoxyphenyl)morpholin-2-ol
CID 102404566
1-phenylmethoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 58660419
1-[1-(4-phenylmethoxyphenyl)cyclopropyl]ethanone
CID 59016188
5-(4-phenylmethoxyphenyl)-9-propyl-4,6-dioxa-1-azabicyclo[3.3.1]nonane;sulfuric acid
CID 71542910
(2S,3S,5R)-5-methyl-2-(4-phenylmethoxyphenyl)-3-propan-2-ylmorpholin-2-ol
CID 102404563
4-(2-hydroxyethyl)-2-(4-phenylmethoxyphenyl)morpholin-2-ol
CID 141298287
1-phenylmethoxy-4-propoxybenzene
CID 10728874
(3S,5S)-5-methyl-3-(4-phenylmethoxyphenyl)pyrrolidin-3-ol
CID 129362083
CID 101083627
CID 101083627
7-ethoxy-2,5-dihydroxy-2-(4-phenylmethoxyphenyl)-3H-chromen-4-one
CID 134458176
4-(2-hydroxyethyl)-3-methyl-2-(4-phenylmethoxyphenyl)morpholin-2-ol
CID 141298274

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(4-phenylmethoxyphenyl)-5-propyloxan-2-ol?
The IUPAC name of (2S,5R)-2-(4-phenylmethoxyphenyl)-5-propyloxan-2-ol (CID 124514523) is (2S,5R)-2-(4-phenylmethoxyphenyl)-5-propyloxan-2-ol.
What is the SMILES notation for (2S,5R)-2-(4-phenylmethoxyphenyl)-5-propyloxan-2-ol?
The canonical SMILES for (2S,5R)-2-(4-phenylmethoxyphenyl)-5-propyloxan-2-ol is CCC[C@@H]1CC[C@@](O)(c2ccc(OCc3ccccc3)cc2)OC1.
What is the InChIKey of (2S,5R)-2-(4-phenylmethoxyphenyl)-5-propyloxan-2-ol?
The InChIKey is XHGGGBGKGYCYJZ-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H26O3/c1-2-6-17-13-14-21(22,24-16-17)19-9-11-20(12-10-19)23-15-18-7-4-3-5-8-18/h3-5,7-12,17,22H,2,6,13-16H2,1H3/t17-,21+/m1/s1.
What are the key properties of (2S,5R)-2-(4-phenylmethoxyphenyl)-5-propyloxan-2-ol?
(2S,5R)-2-(4-phenylmethoxyphenyl)-5-propyloxan-2-ol has a molecular weight of 326.44 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(4-phenylmethoxyphenyl)-5-propyloxan-2-ol is sourced from PubChem (CID 124514523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).